2-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 674178
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: c1(c([nH]cc(c1=O)C)CN1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2)C
• Canonical SMILES: Cc1c[nH]c(c(c1=O)C)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H29N3O/c1-13-7-20-18(14(2)19(13)23)12-21-8-16-5-6-17(11-21)22(10-16)9-15-3-4-15/h7,15-17H,3-6,8-12H2,1-2H3,(H,20,23)/t16-,17+/m0/s1
• InChIKey: WYFOOVJRGAQLMK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[(1S*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.837911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2953408
• LogD (pH = 7.4): 0.13678432
• Log P: 2.126545
• 摩尔折射率: 95.2337 cm^3
• 极化性: 36.594193 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.27
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4